ACCESSION: MSBNK-Fiocruz-FIO00564
RECORD_TITLE: Lapachol; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
DATE: 2016.01.19 (Created 2013.04.08)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB290_Lapachol_neg_20eV_000049.txt

CH$NAME: Lapachol
CH$COMPOUND_CLASS: Natural Product; Naphtoquinone
CH$FORMULA: C₁₅H₁₄O₃
CH$EXACT_MASS: 242.09431
CH$SMILES: CC(C)=CCc(c(O)1)c(=O)c(c2)c(ccc2)c(=O)1
CH$IUPAC: InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
CH$LINK: CAS 84-79-7
CH$LINK: KEGG C10366
CH$LINK: KNAPSACK C00002835
CH$LINK: NIKKAJI J4.900J
CH$LINK: PUBCHEM 12554
CH$LINK: INCHIKEY CIEYTVIYYGTCCI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6049430

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 241.087600
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000f-0490000000-9fceb1f377aa1f9a7734
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  186.032700 18008.000000 669
  187.035800 2085.000000 77
  198.032700 277.000000 10
  213.092400 2230.000000 83
  214.096200 306.000000 11
  222.068900 398.000000 15
  223.076800 1198.000000 45
  226.064000 1913.000000 71
  241.087600 26894.000000 999
  242.090800 4309.000000 160
  243.095100 509.000000 19
//